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Mar. Drugs 2014, 12(3), 1169-1184; doi:10.3390/md12031169
Article

Chemoinformatic Analysis as a Tool for Prioritization of Trypanocidal Marine Derived Lead Compounds

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Eskitis Institute for Drug Discovery, Griffith University, Brisbane, QLD 4111, Australia
* Author to whom correspondence should be addressed.
Received: 5 November 2013 / Revised: 22 January 2014 / Accepted: 30 January 2014 / Published: 4 March 2014
(This article belongs to the Special Issue Antiprotozoal Marine Natural Products)
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Abstract

Marine trypanocidal natural products are, most often, reported with trypanocidal activity and selectivity against human cell lines. The triaging of hits requires a consideration of chemical tractability for drug development. We utilized a combined Lipinski’s rule-of-five, chemical clustering and ChemGPS-NP principle analysis to analyze a set of 40 antitrypanosomal natural products for their drug like properties and chemical space. The analyses identified 16 chemical clusters with 11 well positioned within drug-like chemical space. This study demonstrated that our combined analysis can be used as an important strategy for prioritization of active marine natural products for further investigation.
Keywords: trypanosomiasis; marine natural products; chemical clustering; ChemGPS-NP; drug-like physicochemical properties trypanosomiasis; marine natural products; chemical clustering; ChemGPS-NP; drug-like physicochemical properties
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Feng, Y.; Campitelli, M.; Davis, R.A.; Quinn, R.J. Chemoinformatic Analysis as a Tool for Prioritization of Trypanocidal Marine Derived Lead Compounds. Mar. Drugs 2014, 12, 1169-1184.

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